Structure of PDB 2xm8 Chain A Binding Site BS01

Receptor Information
>2xm8 Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYPKALRDEYIMSKTLGEVKLAFERKTCKKVAIKINVETEIEILKKLNHP
CIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYFYQMLL
AVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILTSLMRTLC
GYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEHRTQVSLKD
QITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEALRHPWLQD
EDMKRKFQDLLSEEN
Ligand information
Ligand IDB4W
InChIInChI=1S/C18H18N4O/c23-16-8-4-2-6-14(16)18-21-15-7-3-1-5-13(15)17(22-18)20-12-9-10-19-11-12/h1-8,12,19,23H,9-11H2,(H,20,21,22)/t12-/m0/s1
InChIKeyXVURFLCQTYKQLW-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Oc1ccccc1c2nc(N[C@H]3CCNC3)c4ccccc4n2
OpenEye OEToolkits 1.6.1c1ccc2c(c1)c(nc(n2)c3ccccc3O)NC4CCNC4
OpenEye OEToolkits 1.6.1c1ccc2c(c1)c(nc(n2)c3ccccc3O)N[C@H]4CCNC4
CACTVS 3.352Oc1ccccc1c2nc(N[CH]3CCNC3)c4ccccc4n2
ACDLabs 10.04n1c(nc3c(c1NC2CCNC2)cccc3)c4ccccc4O
FormulaC18 H18 N4 O
Name2-{4-[(3S)-PYRROLIDIN-3-YLAMINO]QUINAZOLIN-2-YL}PHENOL
ChEMBLCHEMBL1231179
DrugBank
ZINC
PDB chain2xm8 Chain A Residue 1504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xm8 Structure-Based Design of Potent and Selective 2-(Quinazolin-2-Yl)Phenol Inhibitors of Checkpoint Kinase 2.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		L226 G232 A247 L301 E302 L303 M304 E308 T367
Binding residue
(residue number reindexed from 1)		L16 G17 A32 L68 E69 L70 M71 E75 T134
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.80,IC50=0.16uM
BindingDB: IC50=160nM
Enzymatic activity
Catalytic site (original residue number in PDB) D347 K349 N352 D368
Catalytic site (residue number reindexed from 1) D114 K116 N119 D135
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2xm8, PDBe:2xm8, PDBj:2xm8
PDBsum2xm8
PubMed21186793
UniProtO96017|CHK2_HUMAN Serine/threonine-protein kinase Chk2 (Gene Name=CHEK2)

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